Embedding non-collinear two-component electronic structure in a collinear quantum environment
Abstract
Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar potential and magnetic field can be included to describe the interaction between quantum subsystems. In this current development, a generalized Kohn-Sham density functional theory electronic structure is embedded in unrestricted Kohn-Sham density functional theory. Two test systems are studied, specifically: a Li3 on a closed-shell He lattice and a Li3 on a He lattice containing a Li atom defect. The noncollinearity of Li3 is unaffected upon embedding in a closed-shell environment through the scalar potential embedding. However, the open-shell nature of the Li atom defect introduces an effective magnetic field that couples to the magnetic components of the generalized Kohn-Sham Hamiltonian. These results show that noncollinear quantum embedding in an open-shell collinear environment may modify the spin structure of the embedded system. The formalism developed herein may serve as a useful tool in the modeling of inhomogeneous magnetic fields in two-component calculations.
- Authors:
-
- Univ. of Washington, Seattle, WA (United States)
- Florida State Univ., Tallahassee, FL (United States). National High Magnetic Field Lab. (MagLab)
- Publication Date:
- Research Org.:
- Univ. of Washington, Seattle, WA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1610902
- Alternate Identifier(s):
- OSTI ID: 1511069
- Grant/Contract Number:
- SC0006863; LAB 17-1775; CHE-1752769; OAC-1663636; MRI-1624430
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 150; Journal Issue: 17; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Chemistry; Physics
Citation Formats
Hoyer, Chad E., Williams-Young, David B., Huang, Chen, and Li, Xiaosong. Embedding non-collinear two-component electronic structure in a collinear quantum environment. United States: N. p., 2019.
Web. doi:10.1063/1.5092628.
Hoyer, Chad E., Williams-Young, David B., Huang, Chen, & Li, Xiaosong. Embedding non-collinear two-component electronic structure in a collinear quantum environment. United States. https://doi.org/10.1063/1.5092628
Hoyer, Chad E., Williams-Young, David B., Huang, Chen, and Li, Xiaosong. Mon .
"Embedding non-collinear two-component electronic structure in a collinear quantum environment". United States. https://doi.org/10.1063/1.5092628. https://www.osti.gov/servlets/purl/1610902.
@article{osti_1610902,
title = {Embedding non-collinear two-component electronic structure in a collinear quantum environment},
author = {Hoyer, Chad E. and Williams-Young, David B. and Huang, Chen and Li, Xiaosong},
abstractNote = {Spin-containing materials are important for spintronic applications. In this work, we present a computational framework to embed nonrelativistic, two-component calculations in a one-component environment. In this framework, both embedding scalar potential and magnetic field can be included to describe the interaction between quantum subsystems. In this current development, a generalized Kohn-Sham density functional theory electronic structure is embedded in unrestricted Kohn-Sham density functional theory. Two test systems are studied, specifically: a Li3 on a closed-shell He lattice and a Li3 on a He lattice containing a Li atom defect. The noncollinearity of Li3 is unaffected upon embedding in a closed-shell environment through the scalar potential embedding. However, the open-shell nature of the Li atom defect introduces an effective magnetic field that couples to the magnetic components of the generalized Kohn-Sham Hamiltonian. These results show that noncollinear quantum embedding in an open-shell collinear environment may modify the spin structure of the embedded system. The formalism developed herein may serve as a useful tool in the modeling of inhomogeneous magnetic fields in two-component calculations.},
doi = {10.1063/1.5092628},
journal = {Journal of Chemical Physics},
number = 17,
volume = 150,
place = {United States},
year = {Mon May 06 00:00:00 EDT 2019},
month = {Mon May 06 00:00:00 EDT 2019}
}
Web of Science
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